trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

C19H26O3 — CID 98957959

IUPACtrans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C(C)=C/C)C2(C)C)CC1=O
InChIInChI=1S/C19H26O3/c1-7-9-13-12(4)15(10-14(13)20)22-18(21)17-16(11(3)8-2)19(17,5)6/h7-8,15-17H,1,9-10H2,2-6H3/b11-8+/t15-,16+,17-/m0/s1
InChIKeySNDVMQGQCDITNS-WQVDKVTCSA-N
MW302.41 g/mol
LogP4.00
Rot. Bonds5

About trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 98957959) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID98957959
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Nametrans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C(C)=C/C)C2(C)C)CC1=O
InChIInChI=1S/C19H26O3/c1-7-9-13-12(4)15(10-14(13)20)22-18(21)17-16(11(3)8-2)19(17,5)6/h7-8,15-17H,1,9-10H2,2-6H3/b11-8+/t15-,16+,17-/m0/s1
InChIKeySNDVMQGQCDITNS-WQVDKVTCSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate (CID 98957959) is trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C(C)=C/C)C2(C)C)CC1=O.
What is the InChIKey of trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SNDVMQGQCDITNS-WQVDKVTCSA-N. The full InChI is InChI=1S/C19H26O3/c1-7-9-13-12(4)15(10-14(13)20)22-18(21)17-16(11(3)8-2)19(17,5)6/h7-8,15-17H,1,9-10H2,2-6H3/b11-8+/t15-,16+,17-/m0/s1.
What are the key properties of trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 98957959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).